59125730 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 16 17 17 17 18 18 19 20 20 21 22 22 22 24 24 24 7 55 23 24 23 5 6 25 26 7 27 28 8 29 30 13 31 14 32 33 10 11 34 35 12 36 37 15 38 39 18 40 41 20 42 43 44 45 19 46 17 19 47 48 22 49 50 21 51 52 21 53 54 23 56 57 58 59 60 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 7 1 5 13 31 3 1 13 7 42 20 53 21 2 1 15 11 46 19 16 52 1 1 18 12 51 21 20 54 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 6.3301 16.7224 15.8564 4.5981 5.4641 3.732 6.3301 2.866 10.6603 10.6603 11.5263 9.7942 7.1962 2 11.5263 13.2583 14.1244 9.7942 12.3923 8.0622 8.9282 14.9904 15.8564 17.5885 4.1996 4.9966 5.8626 5.0656 4.1306 3.3335 6.8671 2.4675 3.2646 10.0497 10.4482 11.2708 10.8723 12.1369 11.7383 9.1836 9.5822 7.1962 2.31 1.4631 1.69 10.9893 13.6569 12.8598 13.7258 14.5229 10.3312 12.3923 8.0622 8.9282 5.7932 15.3889 14.5919 17.2785 18.1254 17.8985 1.19 -1.81 -3.31 2.19 2.69 2.69 2.19 2.19 -0.31 0.69 -0.81 1.19 2.69 2.69 -1.81 -1.81 -2.31 2.19 -2.31 2.19 2.69 -1.81 -2.31 -2.31 1.715 1.715 3.165 3.165 3.165 3.165 1.88 1.715 1.715 -0.2023 -0.8926 0.5823 1.2726 -0.9177 -0.2274 1.2977 0.6074 3.31 3.2269 3 2.1531 -2.12 -1.335 -1.335 -2.7849 -2.7849 2.5 -2.93 1.57 3.31 0.88 -1.335 -1.335 -2.8469 -2.62 -1.7731 3 7 1 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 369 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783000000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000000020000008080100000808141200010000500004800008900388C0000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (5Z,11Z,13E)-15-hydroxyicosa-5,11,13-trienoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,11Z,13E)-15-hydroxyeicosa-5,11,13-trienoic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (5<I>Z</I>,11<I>Z</I>,13<I>E</I>)-15-hydroxyicosa-5,11,13-trienoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (5Z,11Z,13E)-15-hydroxyicosa-5,11,13-trienoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (5Z,11Z,13E)-15-oxidanylicosa-5,11,13-trienoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,11Z,13E)-15-hydroxyeicosa-5,11,13-trienoic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H36O3/c1-3-4-14-17-20(22)18-15-12-10-8-6-5-7-9-11-13-16-19-21(23)24-2/h9-12,15,18,20,22H,3-8,13-14,16-17,19H2,1-2H3/b11-9-,12-10-,18-15+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BYOJMBPUUAZSRI-YWVMYMHNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.26644501 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H36O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC(C=CC=CCCCCC=CCCCC(=O)OC)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC(/C=C/C=C\CCCC/C=C\CCCC(=O)OC)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 46.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.26644501 24 1 0 1 3 3 0 0 1 -1